CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178478 (94615)

Formula C₇H₈O₂

MW 124.14

InChIKey HCPORNAVHSWTOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.8723

PSA 30.21

MR 33.7095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.22111

PM7_Total_Energy_ev -1557.4367

PM7_Electronic_Energy_ev -6946.60832

PM7_Dipole_Debye 3.222

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 161.71

PM7_COSMO_Volue_cubic_ang 156.44

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.933726796000435

OPENEYE_Name 1-(2-furyl)propan-1-one

SMILES c1cc(oc1)C(=O)CC

Canonical_SMILES CCC(=O)c1ccco1

InChI 1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3

InChI_3D 1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3

AuxInfo 1/0/N:6,7,1,2,3,5,4,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s4;;s5s6;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.6834,3.2152,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1944,3.3198,0;3.1723,3.1106,0;2.788,3.7041,0;1.9851,2.342,0;2.963,2.1327,0;

Duplicates ChEBI178478

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178478.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	HCPORNAVHSWTOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.8723
PSA	30.21
MR	33.7095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.22111
PM7_Total_Energy_ev	-1557.4367
PM7_Electronic_Energy_ev	-6946.60832
PM7_Dipole_Debye	3.222
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	161.71
PM7_COSMO_Volue_cubic_ang	156.44
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.933726796000435
OPENEYE_Name	1-(2-furyl)propan-1-one
SMILES	c1cc(oc1)C(=O)CC
Canonical_SMILES	CCC(=O)c1ccco1
InChI	1/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI_3D	1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
AuxInfo	1/0/N:6,7,1,2,3,5,4,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s4;;s5s6;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.6834,3.2152,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1944,3.3198,0;3.1723,3.1106,0;2.788,3.7041,0;1.9851,2.342,0;2.963,2.1327,0;
Duplicates	ChEBI178478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178478.sdf